(1S,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 372402
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-11-16(2,3)12-5-6-17(11,8-12)15(21)18-9-13-7-14(10-22-4)20-19-13/h7,12H,1,5-6,8-10H2,2-4H3,(H,18,21)(H,19,20)/t12-,17-/m0/s1
• InChIKey: XKVVTESILKDYHA-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6739359
• LogD (pH = 7.4): 1.6739569
• Log P: 1.6739751
• 摩尔折射率: 85.7834 cm^3
• 极化性: 33.115692 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5